[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H52O4 — CID 171123542

IUPAC[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@]4(C)C3CC[C@@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-20(33)36-26-15-16-30(6)23-14-18-31(7)22(21-9-12-27(35-19-21)29(4,5)34)13-17-32(31,8)24(23)10-11-25(30)28(26,2)3/h14,21-22,24-27,34H,9-13,15-19H2,1-8H3/t21-,22-,24?,25+,26-,27+,30+,31+,32+/m0/s1
InChIKeyRQOLABRIEANNOS-YCXBMUHESA-N
MW500.76 g/mol
LogP7.09
Rot. Bonds3

About [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 171123542) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID171123542
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@]4(C)C3CC[C@@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-20(33)36-26-15-16-30(6)23-14-18-31(7)22(21-9-12-27(35-19-21)29(4,5)34)13-17-32(31,8)24(23)10-11-25(30)28(26,2)3/h14,21-22,24-27,34H,9-13,15-19H2,1-8H3/t21-,22-,24?,25+,26-,27+,30+,31+,32+/m0/s1
InChIKeyRQOLABRIEANNOS-YCXBMUHESA-N
XLogP7.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(2R,3R,5R,8S,10S,13R,14S,17R)-17-[(2S,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 139587534
[17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75306405
[(3S,5aR,7aR,9S,11aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91746812
[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56599471
3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
CID 163041010
15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162943561
(3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate
CID 162983401
[5-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 76537841
[(3S,9R,10R,13S,14S,17S)-17-[(5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 10349368
[(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11752980
(3S)-3-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,2-dimethyloxirane
CID 132570157
(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate
CID 162852928

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 171123542) is [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@]4(C)C3CC[C@@H]2C1(C)C.
What is the InChIKey of [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is RQOLABRIEANNOS-YCXBMUHESA-N. The full InChI is InChI=1S/C32H52O4/c1-20(33)36-26-15-16-30(6)23-14-18-31(7)22(21-9-12-27(35-19-21)29(4,5)34)13-17-32(31,8)24(23)10-11-25(30)28(26,2)3/h14,21-22,24-27,34H,9-13,15-19H2,1-8H3/t21-,22-,24?,25+,26-,27+,30+,31+,32+/m0/s1.
What are the key properties of [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 500.76 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 171123542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).